N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H28ClFN4OS — CID 46340360

IUPACN-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)c(Cl)c2)CCCC4)cc1
InChIInChI=1S/C29H28ClFN4OS/c1-33(2)20-12-9-18(10-13-20)27-25-7-5-15-34(25)28-22(21-6-3-4-8-26(21)37-28)17-35(27)29(36)32-19-11-14-24(31)23(30)16-19/h5,7,9-16,27H,3-4,6,8,17H2,1-2H3,(H,32,36)
InChIKeyALLAIPSXXOOFAA-UHFFFAOYSA-N
MW535.09 g/mol
LogP7.41
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340360) has the molecular formula C29H28ClFN4OS and a molecular weight of 535.09 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340360
Molecular FormulaC29H28ClFN4OS
Molecular Weight535.09 g/mol
Exact Mass534.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)c(Cl)c2)CCCC4)cc1
InChIInChI=1S/C29H28ClFN4OS/c1-33(2)20-12-9-18(10-13-20)27-25-7-5-15-34(25)28-22(21-6-3-4-8-26(21)37-28)17-35(27)29(36)32-19-11-14-24(31)23(30)16-19/h5,7,9-16,27H,3-4,6,8,17H2,1-2H3,(H,32,36)
InChIKeyALLAIPSXXOOFAA-UHFFFAOYSA-N
XLogP7.41
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

7-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340368
(7R)-7-[4-(dimethylamino)phenyl]-N-(3,4-dimethylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873232
(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873242
(7R)-N-(2-chlorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873220
(7R)-N-(3-chloro-4-fluorophenyl)-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724846
(7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92891614
2-[4-[[7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]phenoxy]acetic acid
CID 90297623
(7R)-N,7-bis(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724698
7-(4-chlorophenyl)-N-(2-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20947973
(7S)-N-(3,4-dimethylphenyl)-7-(4-methylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92502060
(7S)-7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873321
7-(3-chlorophenyl)-N-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340578

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340360) is N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CN(C)c1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(F)c(Cl)c2)CCCC4)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is ALLAIPSXXOOFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4OS/c1-33(2)20-12-9-18(10-13-20)27-25-7-5-15-34(25)28-22(21-6-3-4-8-26(21)37-28)17-35(27)29(36)32-19-11-14-24(31)23(30)16-19/h5,7,9-16,27H,3-4,6,8,17H2,1-2H3,(H,32,36).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 535.09 g/mol, XLogP of 7.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).